[CP2K-user] [CP2K:19094] Re: Spin specific constraints in CDFT

Kuntal Ghosh kuntalghoshchem at gmail.com
Sun Jul 9 23:42:47 UTC 2023

Oh okay, thank you. I'll look into this.


On Wednesday, July 5, 2023 at 5:28:54 AM UTC-5 uca... at ucl.ac.uk wrote:

> Hi Kuntal,
> It looks like this is still the case in the latest CP2K version. I see no 
> reason why it should not be possible to implement it, but I don't think 
> anybody is currently developing the CDFT implementation in CP2K. 
> If you just want to calculate the electronic coupling then a fragment 
> constraint is probably not necessary.
> https://github.com/cp2k/cp2k/blob/master/src/qs_cdft_methods.F
> CASE (cdft_alpha_constraint, cdft_beta_constraint)
>             CALL cp_abort(__LOCATION__, &
>                           "CDFT fragment constraint not yet compatible 
> with "// &
>                           "spin specific constraints.")
> Best wishes,
> Chris 
> On Tuesday, 4 July 2023 at 19:07:14 UTC+1 Kuntal Ghosh wrote:
>> Hi,
>> I am trying to carry out Constrained DFT calculations for a chloride 
>> radical transfer reaction between tert-butyl hypochlorite and a benzyl 
>> radical. Part of this requires mixed CDFT calculations, with spin specific 
>> constraints.
>> Here, I'm using 
>> TYPE_OF_CONSTRAINT BECKE (in the &CDFT section)
>> However, I get the following error message :
>> "CDFT fragment constraint not yet compatible with spin specific 
>> constraints"
>> I'm using CP2K version 7.0 (Development Version). Can anyone please let 
>> me know if there is any version of CP2K that fully supports spin specific 
>> constraint calculations in CDFT?
>> Thanks!
>> Kuntal

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